3-[5-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-N-[2-(dimethylamino)ethyl]benzenesulfonamide

C20H24ClN7O2S — CID 58169527

IUPAC3-[5-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-N-[2-(dimethylamino)ethyl]benzenesulfonamide
SMILESCN(C)CCNS(=O)(=O)c1cccc(-c2ncc(Cl)c(Nc3cc(C4CC4)[nH]n3)n2)c1
InChIInChI=1S/C20H24ClN7O2S/c1-28(2)9-8-23-31(29,30)15-5-3-4-14(10-15)19-22-12-16(21)20(25-19)24-18-11-17(26-27-18)13-6-7-13/h3-5,10-13,23H,6-9H2,1-2H3,(H2,22,24,25,26,27)
InChIKeyPEXBXXQYEPZXES-UHFFFAOYSA-N
MW461.98 g/mol
LogP2.98
Rot. Bonds9

About 3-[5-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-N-[2-(dimethylamino)ethyl]benzenesulfonamide

3-[5-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-N-[2-(dimethylamino)ethyl]benzenesulfonamide (PubChem CID 58169527) has the molecular formula C20H24ClN7O2S and a molecular weight of 461.98 g/mol. Its IUPAC name is 3-[5-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-N-[2-(dimethylamino)ethyl]benzenesulfonamide.

Molecular Properties

Compound Name3-[5-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-N-[2-(dimethylamino)ethyl]benzenesulfonamide
PubChem CID58169527
Molecular FormulaC20H24ClN7O2S
Molecular Weight461.98 g/mol
Exact Mass461.14
IUPAC Name3-[5-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-N-[2-(dimethylamino)ethyl]benzenesulfonamide
SMILESCN(C)CCNS(=O)(=O)c1cccc(-c2ncc(Cl)c(Nc3cc(C4CC4)[nH]n3)n2)c1
InChIInChI=1S/C20H24ClN7O2S/c1-28(2)9-8-23-31(29,30)15-5-3-4-14(10-15)19-22-12-16(21)20(25-19)24-18-11-17(26-27-18)13-6-7-13/h3-5,10-13,23H,6-9H2,1-2H3,(H2,22,24,25,26,27)
InChIKeyPEXBXXQYEPZXES-UHFFFAOYSA-N
XLogP2.98
TPSA115.90 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.98
LogP ≤ 52.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[5-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-N-[2-(dimethylamino)ethyl]benzenesulfonamide?
The IUPAC name of 3-[5-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-N-[2-(dimethylamino)ethyl]benzenesulfonamide (CID 58169527) is 3-[5-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-N-[2-(dimethylamino)ethyl]benzenesulfonamide.
What is the SMILES notation for 3-[5-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-N-[2-(dimethylamino)ethyl]benzenesulfonamide?
The canonical SMILES for 3-[5-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-N-[2-(dimethylamino)ethyl]benzenesulfonamide is CN(C)CCNS(=O)(=O)c1cccc(-c2ncc(Cl)c(Nc3cc(C4CC4)[nH]n3)n2)c1.
What is the InChIKey of 3-[5-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-N-[2-(dimethylamino)ethyl]benzenesulfonamide?
The InChIKey is PEXBXXQYEPZXES-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24ClN7O2S/c1-28(2)9-8-23-31(29,30)15-5-3-4-14(10-15)19-22-12-16(21)20(25-19)24-18-11-17(26-27-18)13-6-7-13/h3-5,10-13,23H,6-9H2,1-2H3,(H2,22,24,25,26,27).
What are the key properties of 3-[5-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-N-[2-(dimethylamino)ethyl]benzenesulfonamide?
3-[5-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-N-[2-(dimethylamino)ethyl]benzenesulfonamide has a molecular weight of 461.98 g/mol, XLogP of 2.98, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-N-[2-(dimethylamino)ethyl]benzenesulfonamide is sourced from PubChem (CID 58169527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).